Mn3Cu2Sn(PO4)6

High-Entropy Materials HEA

MP-ID: mp-792972 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3Cu2Sn(PO4)6

MP-ID

mp-792972

Elements

Sites

Density

3.6480

g/cm³

Volume

446.29

Å³

Cell a

8.6024

Cell b

8.6024

Cell c

8.6024

α Angle

59.62

β Angle

59.62

γ Angle

59.62

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.57	7.0438	1.7	(1,1,1)
12.66	6.9904	5.9	(1,0,0)
14.60	6.0654	6.6	(1,1,0)
20.65	4.3011	15.6	(2,1,1)
20.77	4.2767	100.0	(1,0,-1)
24.25	3.6708	2.6	(2,2,1)
24.35	3.6557	74.2	(2,1,0)
24.40	3.6481	2.2	(1,1,-1)
25.29	3.5219	1.2	(2,2,2)
25.48	3.4952	14.3	(2,0,0)
29.45	3.0327	13.9	(2,2,0)
32.02	2.7955	1.1	(3,2,2)
32.25	2.7755	14.0	(2,0,-1)
32.95	2.7187	70.1	(3,2,1)
33.10	2.7064	7.2	(2,1,-1)
36.10	2.4880	5.0	(3,3,2)
36.32	2.4738	3.6	(3,1,0)
36.39	2.4692	39.1	(2,-1,-1)
38.57	2.3341	1.6	(3,0,2)
38.64	2.3302	1.3	(2,2,-1)
42.01	2.1505	11.1	(4,2,2)
42.26	2.1384	4.1	(2,0,-2)
44.00	2.0582	4.1	(4,3,2)
44.12	2.0528	2.3	(4,2,1)

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Energy Properties

Formation Energy/atom

-2.22615

eV/atom

Energy/atom

-7.52998

eV/atom

Energy above Hull

0.0720

eV/atom

Uncorrected Energy

-6.9330

eV/atom

Volume/atom

12.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.8296

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

0.8188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7128

smaller = more stable mixing

VEC

4.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.214

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkcd aaadzqcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-792972

Reference Citation

The crystal structure and related material properties of Mn3Cu2Sn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-792972, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Mn3Cu2Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60244157
_cell_length_b   8.60244157
_cell_length_c   8.60244183
_cell_angle_alpha   59.62346226
_cell_angle_beta   59.62346226
_cell_angle_gamma   59.62346552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cu2Sn(PO4)6
_chemical_formula_sum   'Mn3 Cu2 Sn1 P6 O24'
_cell_volume   446.29082190
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.14326600  0.14326600  0.14326600  1.0
  Mn  Mn1  1  0.35723800  0.35723800  0.35723800  1.0
  Mn  Mn2  1  0.64260700  0.64260700  0.64260700  1.0
  Cu  Cu3  1  0.00244400  0.00244400  0.00244400  1.0
  Cu  Cu4  1  0.49949500  0.49949500  0.49949500  1.0
  Sn  Sn5  1  0.85728400  0.85728400  0.85728400  1.0
  P  P6  1  0.04345900  0.45254100  0.74738800  1.0
  P  P7  1  0.45254100  0.74738800  0.04345900  1.0
  P  P8  1  0.74738800  0.04345900  0.45254100  1.0
  P  P9  1  0.96232800  0.53580600  0.25497100  1.0
  P  P10  1  0.25497100  0.96232800  0.53580600  1.0
  P  P11  1  0.53580600  0.25497100  0.96232800  1.0
  O  O12  1  0.50200600  0.30970400  0.12400200  1.0
  O  O13  1  0.12400200  0.50200600  0.30970400  1.0
  O  O14  1  0.25866900  0.91603700  0.05943900  1.0
  O  O15  1  0.30970400  0.12400200  0.50200600  1.0
  O  O16  1  0.61107900  0.80041800  0.01982400  1.0
  O  O17  1  0.43729700  0.57849000  0.24030600  1.0
  O  O18  1  0.91603700  0.05943900  0.25866900  1.0
  O  O19  1  0.57849000  0.24030600  0.43729700  1.0
  O  O20  1  0.99193400  0.38060200  0.19559200  1.0
  O  O21  1  0.24030600  0.43729700  0.57849000  1.0
  O  O22  1  0.94764400  0.73476200  0.08900000  1.0
  O  O23  1  0.19559200  0.99193400  0.38060200  1.0
  O  O24  1  0.80041800  0.01982400  0.61107900  1.0
  O  O25  1  0.05943900  0.25866900  0.91603700  1.0
  O  O26  1  0.76525500  0.55215600  0.42099100  1.0
  O  O27  1  0.01982400  0.61107900  0.80041800  1.0
  O  O28  1  0.42099100  0.76525500  0.55215600  1.0
  O  O29  1  0.08900000  0.94764400  0.73476200  1.0
  O  O30  1  0.55215600  0.42099100  0.76525500  1.0
  O  O31  1  0.38060200  0.19559200  0.99193400  1.0
  O  O32  1  0.69652100  0.87955500  0.48988700  1.0
  O  O33  1  0.73476200  0.08900000  0.94764400  1.0
  O  O34  1  0.87955500  0.48988700  0.69652100  1.0
  O  O35  1  0.48988700  0.69652100  0.87955500  1.0

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